Desacetylcinobufaginol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL518554 | |
| PubChem: | 15513543 | |
| IUPAC: | 5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one | |
| Standard InChI: | InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1 | |
| Standard InChI Key: | XDCJWJYMHNAEQH-DFJCLZAPSA-N | |
| SMILES: | OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)O | |
Molecular propeties
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| AlogP: | 2.2 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 6 | |
| Molecular Weight: | 416.22 | |
| Topological polar surface area: | 99.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.792 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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